CID 2796313

4-butylphenyl isocyanate

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

CCCCC1=CC=C(C=C1)N=C=O

InChI

InChI=1S/C11H13NO/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3

InChIKey

LJJRXPXDTAUVQU-UHFFFAOYSA-N

Compound name

1-butyl-4-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 490
Patents: 175.09972 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	176.10700	136.8
[M+Na]+	198.08894	144.6
[M-H]-	174.09244	141.9
[M+NH4]+	193.13354	157.8
[M+K]+	214.06288	142.4
[M+H-H2O]+	158.09698	130.6
[M+HCOO]-	220.09792	164.0
[M+CH3COO]-	234.11357	185.6
[M+Na-2H]-	196.07439	144.2
[M]+	175.09917	139.0
[M]-	175.10027	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe